Calculate the RMSD and maximum atomic displacement between a reference structure and a set of conformers. The set of atoms to superpose can be defined via an ASL expression. The following ASL expression has a special meaning:

  • all = all atoms in the reference and comparison structures
Note that the number of atoms used in the comparison has to be identical. This is usually not a problem with conformers of course but can be problematic when comparing different molecules and using the ASL expression 'all'.

Backend implementation


Input Ports

  1. Port Type: Data
    Reference Molecule in Maestro format
  2. Port Type: Data
    Comparison Molecules in Maestro format

Output Ports

  1. Port Type: Data
    Superposed Molecules in Maestro format
  2. Port Type: Data
    Matrix is calculated for all members of first input against all members of second input